MMsINC Database Search


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MMsINC code: MMs01412212

Type: Ionized
Formula: C₁₄H₁₁F₂N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccc(F)cc1F

InChI:

InChI=1/C14H12F2N2O3S/c15-10-3-6-12(13(16)7-10)14(19)18-8-9-1-4-11(5-2-9)22(17,20)21/h1-7H,8H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8219 kcal/mol

Physical Properties
Molecular Weight: 325.315 g/mol	logS: -4.13987	SlogP: 2.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0689434	Sterimol/B1: 2.44954	Sterimol/B2: 3.94522	Sterimol/B3: 4.71239
Sterimol/B4: 5.03928	Sterimol/L: 16.4404

Surface and Volume Properties
Accessible surface: 526.232	Positive charged surface: 228.029	Negative charged surface: 298.203	Volume: 264.875
Hydrophobic surface: 374.241	Hydrophilic surface: 151.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01412211
ENAMINE-ZINC03388592